2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione

C25H32N2O3 — CID 87280091

IUPAC2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione
SMILESCCN(CCCCCCCCN1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O3/c1-2-26(30-20-21-14-8-7-9-15-21)18-12-5-3-4-6-13-19-27-24(28)22-16-10-11-17-23(22)25(27)29/h7-11,14-17H,2-6,12-13,18-20H2,1H3
InChIKeyRDHFVLAELKVGMX-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.08
Rot. Bonds13

About 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione

2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione (PubChem CID 87280091) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione
PubChem CID87280091
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione
SMILESCCN(CCCCCCCCN1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O3/c1-2-26(30-20-21-14-8-7-9-15-21)18-12-5-3-4-6-13-19-27-24(28)22-16-10-11-17-23(22)25(27)29/h7-11,14-17H,2-6,12-13,18-20H2,1H3
InChIKeyRDHFVLAELKVGMX-UHFFFAOYSA-N
XLogP5.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione?
The IUPAC name of 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione (CID 87280091) is 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione is CCN(CCCCCCCCN1C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione?
The InChIKey is RDHFVLAELKVGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-2-26(30-20-21-14-8-7-9-15-21)18-12-5-3-4-6-13-19-27-24(28)22-16-10-11-17-23(22)25(27)29/h7-11,14-17H,2-6,12-13,18-20H2,1H3.
What are the key properties of 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione?
2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione has a molecular weight of 408.54 g/mol, XLogP of 5.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione is sourced from PubChem (CID 87280091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).